butane;ethane;(E)-2-methylhept-4-en-3-one;6-methyl-5-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;propane

C48H73N5O3 — CID 171094548

IUPACbutane;ethane;(E)-2-methylhept-4-en-3-one;6-methyl-5-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;propane
SMILESCC.CC/C=C/C(=O)C(C)C.CCC.CCCC.CCCCC(C)COc1c(C)ccc2ncnc(Nc3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c12
InChIInChI=1S/C31H35N5O2.C8H14O.C4H10.C3H8.C2H6/c1-6-7-8-20(2)17-37-30-21(3)9-12-25-29(30)31(33-18-32-25)35-23-10-14-28(22(4)15-23)38-24-11-13-27-26(16-24)34-19-36(27)5;1-4-5-6-8(9)7(2)3;1-3-4-2;1-3-2;1-2/h9-16,18-20H,6-8,17H2,1-5H3,(H,32,33,35);5-7H,4H2,1-3H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3/b;6-5+;;;
InChIKeyJQZXFVRLPMILDX-BVUYPTAJSA-N
MW768.14 g/mol
LogP14.30
Rot. Bonds14

About butane;ethane;(E)-2-methylhept-4-en-3-one;6-methyl-5-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;propane

butane;ethane;(E)-2-methylhept-4-en-3-one;6-methyl-5-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;propane (PubChem CID 171094548) has the molecular formula C48H73N5O3 and a molecular weight of 768.14 g/mol. Its IUPAC name is butane;ethane;(E)-2-methylhept-4-en-3-one;6-methyl-5-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;propane.

Molecular Properties

Compound Namebutane;ethane;(E)-2-methylhept-4-en-3-one;6-methyl-5-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;propane
PubChem CID171094548
Molecular FormulaC48H73N5O3
Molecular Weight768.14 g/mol
Exact Mass767.57
IUPAC Namebutane;ethane;(E)-2-methylhept-4-en-3-one;6-methyl-5-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;propane
SMILESCC.CC/C=C/C(=O)C(C)C.CCC.CCCC.CCCCC(C)COc1c(C)ccc2ncnc(Nc3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c12
InChIInChI=1S/C31H35N5O2.C8H14O.C4H10.C3H8.C2H6/c1-6-7-8-20(2)17-37-30-21(3)9-12-25-29(30)31(33-18-32-25)35-23-10-14-28(22(4)15-23)38-24-11-13-27-26(16-24)34-19-36(27)5;1-4-5-6-8(9)7(2)3;1-3-4-2;1-3-2;1-2/h9-16,18-20H,6-8,17H2,1-5H3,(H,32,33,35);5-7H,4H2,1-3H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3/b;6-5+;;;
InChIKeyJQZXFVRLPMILDX-BVUYPTAJSA-N
XLogP14.30
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.14
LogP ≤ 514.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butane;ethane;(E)-2-methylhept-4-en-3-one;6-methyl-5-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;propane with MolForge

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Related Compounds

6-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine
CID 70987538
1,1,3-trimethyl-3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]urea
CID 58140170
N-[2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]oxyethyl]propanamide
CID 58139961
4-methoxy-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]butan-2-one
CID 58139894
6-fluoro-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,4-d]pyrimidin-4-amine
CID 169133392
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 58139957
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 167269385
1-[(3S)-3-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one
CID 169133518
4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-propan-2-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 162429052
(1S,5R)-3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 167318588
1-[3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,4-d]pyrimidin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 170161706
6-[3-(difluoromethyl)azetidin-1-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 166927838

Frequently Asked Questions

What is the IUPAC name of butane;ethane;(E)-2-methylhept-4-en-3-one;6-methyl-5-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;propane?
The IUPAC name of butane;ethane;(E)-2-methylhept-4-en-3-one;6-methyl-5-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;propane (CID 171094548) is butane;ethane;(E)-2-methylhept-4-en-3-one;6-methyl-5-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;propane.
What is the SMILES notation for butane;ethane;(E)-2-methylhept-4-en-3-one;6-methyl-5-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;propane?
The canonical SMILES for butane;ethane;(E)-2-methylhept-4-en-3-one;6-methyl-5-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;propane is CC.CC/C=C/C(=O)C(C)C.CCC.CCCC.CCCCC(C)COc1c(C)ccc2ncnc(Nc3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c12.
What is the InChIKey of butane;ethane;(E)-2-methylhept-4-en-3-one;6-methyl-5-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;propane?
The InChIKey is JQZXFVRLPMILDX-BVUYPTAJSA-N. The full InChI is InChI=1S/C31H35N5O2.C8H14O.C4H10.C3H8.C2H6/c1-6-7-8-20(2)17-37-30-21(3)9-12-25-29(30)31(33-18-32-25)35-23-10-14-28(22(4)15-23)38-24-11-13-27-26(16-24)34-19-36(27)5;1-4-5-6-8(9)7(2)3;1-3-4-2;1-3-2;1-2/h9-16,18-20H,6-8,17H2,1-5H3,(H,32,33,35);5-7H,4H2,1-3H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3/b;6-5+;;;.
What are the key properties of butane;ethane;(E)-2-methylhept-4-en-3-one;6-methyl-5-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;propane?
butane;ethane;(E)-2-methylhept-4-en-3-one;6-methyl-5-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;propane has a molecular weight of 768.14 g/mol, XLogP of 14.30, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;(E)-2-methylhept-4-en-3-one;6-methyl-5-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;propane is sourced from PubChem (CID 171094548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).